CN103310045A - Method for carrying out crystal macromolecule three-dimensional visualization by adopting augmented reality technology - Google Patents
Method for carrying out crystal macromolecule three-dimensional visualization by adopting augmented reality technology Download PDFInfo
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- CN103310045A CN103310045A CN2013102052580A CN201310205258A CN103310045A CN 103310045 A CN103310045 A CN 103310045A CN 2013102052580 A CN2013102052580 A CN 2013102052580A CN 201310205258 A CN201310205258 A CN 201310205258A CN 103310045 A CN103310045 A CN 103310045A
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Abstract
The invention discloses a method for carrying out crystal macromolecule three-dimensional visualization by adopting an augmented reality technology. The method comprises the following steps: 1) establishing a spatial structure database for crystal macromolecule according to the spatial structure data of the crystal macromolecule; 2) establishing a visualization model according to the obtained three-dimensional spatial structure data of the crystal macromolecule under the environment of open GL; 3) realizing the crystal macromolecule three-dimensional visualization on the basis of the augmented reality; and 4) further developing and realizing the functions of information inquiry and reconstruction of the crystal macromolecule under the condition of enhancing the display. According to the method for carrying out crystal macromolecule three dimensional visualization by adopting augmented reality technology, carrying out an interaction with the crystal macromolecule by researchers is allowed, and carrying out reconstruction to an original structure of the crystal macromolecule on the basis of research need has important significance to teaching experiment and scientific research, and is helpful to improve teaching experiment level and quality and efficiency of the scientific research.
Description
Technical field
The present invention relates to a kind of the large molecule three-D space structure of crystal be carried out visual new method, relate in particular to a kind of augmented reality that utilizes and carry out the large molecule three-dimensional visualization method of crystal.
Background technology
Flourish along with material science and life science, the molecular simulation system plays a part more and more important in research and production, and three-dimensional visualization has great significance for analyzing macromolecular structure and dynamics.Large molecular simulation relates to all many-sided contents such as molecular mechanics calculating, molecular dynamics simulation, energy-optimised, conformational analysis, structure prediction, molecular docking, and the calculated amount of each aspect is surprising.Except the calculating of flood tide, in order effectively to analyze and process resulting data, also need to be by high-performance, high efficiency visualized graphs picture system.At present, the research that utilizes different developing instruments to carry out molecule modeling work in the prior art at home and abroad has to be carried out, such as molecular simulation software RosMol, Chime, VMD and Cerius etc., they possess the function of 3-D display molecular structure mostly, and the dynamic demonstration of support molecular simulation process, but these software prices generally relatively expensive, use cost is high, can only run on high-grade graphics workstation.At home, there is the scholar to carry out research based on the large Molecular Visualization of OpenGL and Java3D, as obtaining visualization result by online download related data and at the computing machine that molecular simulation software is housed, but this mode has certain limitation, for example observer's feeling of immersion is strong not, the user also belongs to traditional mode of operation to the interactive function of the large molecular model of crystal, is difficult to Real-time Reconstruction crystal macromolecular structure.
Augmented reality (Augmented Reality, AR) technology is the new technology that development in recent years is got up, it is by the photoelectric display technology, interaction technique, computer graphics techniques, the virtual information that sensor technology and visualization technique etc. generate computing machine organically is added in the scene of the real world that the user sees, and along with the variation of customer location and direction of visual lines, the virtual objects of seeing also correspondingly changes, just as really being present in the objective world, make the user be sure of that from sensory effects virtual environment is its organic component of true environment on every side.Utilize the AR technology can carry out to human visual system enhancing or the expansion of scene, greatly strengthen the user to the perception of real world and with the interaction capabilities of real world.
Summary of the invention
The present invention is exactly in order to address the above problem, and provides a kind of augmented reality that utilizes to carry out the large molecule three-dimensional visualization method of crystal; Allow the researchist observe very three-dimensional macromolecular structure model by Helmet Mounted Display, the researchist can observe the large molecular model of crystal, inquires about, alternately, can improve the education experiment level, improve quality and the efficient of scientific research, for education experiment and scientific research all tool be of great significance.
The objective of the invention is to adopt following technical proposals to realize:
A kind of augmented reality that utilizes carries out the large molecule three-dimensional visualization method of crystal, may further comprise the steps:
1) according to the large spatial configuration of molecules data of crystal, sets up the macromolecular space structure data of crystal storehouse;
2) under the openGL environment, according to the large molecule three-D space structure of the crystal that obtains data, set up Visualization Model;
3) realize the large molecule augmented reality of crystal three-dimensional visualization;
4) by further exploitation, realize under the condition that the large molecule enhancing of crystal shows, carrying out the functions such as the macromolecular information inquiry of crystal, the large Molecular remodeling of crystal.
The large spatial configuration of molecules data of described step 1) crystal comprise three dimensional space coordinate, the neighbouring relations between the atom and bond distance's data of each atom in the large molecule of crystal.
The large spatial configuration of molecules data communication device of described step 1) crystal is crossed X ray single crystal diffractometer mensuration and is obtained or obtain from network data.
Described step 2) forms the macromolecular atomic model of crystal and adopt the mode of spheroid modeling to realize, distinguish different atoms by different colors and size; The atomic link model adopts the cylinder modeling pattern to realize, distinguishes dissimilar atomic link by the size of different colors and diameter.
Described step 3) is transplanted in the augmented reality instrument by the program code of the large molecule three-dimensional model of crystal that will make up in openGL, realizes setting up from augmented reality software the large molecule three-dimensional model of crystal.
Described step 4) is by further exploitation (for example utilizing the OpenGL language in middle VC), realization is to the inquiry of the macromolecular attribute information of crystal, and described attribute information inquiry comprises various attributes (for example atomic name, atomic weight, three-dimensional coordinate data etc.) inquiry to atom, to the various attribute queries of atomic link; The large Molecular remodeling function of described crystal is that the user passes through direct deletion, increase, locomotive function to the atom in the large molecule of crystal and atomic link, comes the large molecule of reconstruct crystal.
The researchist observes very three-dimensional crystal macromolecular structure model by Helmet Mounted Display, the researchist can carry out alternately with the large molecule of crystal, reconstruct, greatly increase feeling of immersion, mutual sense, imagination sense, improved the education experiment level, improved quality and the efficient of scientific research.
Beneficial effect of the present invention:
1. the present invention compares with traditional three-dimensional visualization mode, has stronger feeling of immersion, the present invention allows the user to pass through Helmet Mounted Display or computer display is observed the large molecule three-dimensional model of crystal, wear after the Helmet Mounted Display, the large molecular model of the crystal that the user sees can change in real time along with the variation of user observation place and direction of visual lines, just as in face of really being present in the user;
2. the present invention allows researchist and the large molecule of crystal to carry out alternately, according to the research needs the macromolecular original structure of crystal is reconstructed, have great importance for education experiment and scientific research, help to improve the education experiment level, improve quality and the efficient of scientific research.
Description of drawings
Fig. 1 is the technical application route map of patent of the present invention;
Fig. 2 sets up the large molecule three-dimensional model of crystal schematic diagram in openGL;
Fig. 3 is based on the visual schematic diagram of the large molecule three-dimensional model of crystal of augmented reality;
The large molecule three-dimensional model of the crystal schematic diagram that Fig. 4 shows from different distance;
Fig. 5 is the upper large molecule three-dimensional model of the crystal schematic diagram that shows from different perspectives.
Embodiment
The present invention will be further described below in conjunction with drawings and Examples.
In conjunction with Fig. 1 to Fig. 5, a kind of augmented reality that utilizes carries out the large molecule three-dimensional visualization method of crystal, may further comprise the steps:
1) according to the large spatial configuration of molecules data of crystal, sets up the macromolecular space structure data of crystal storehouse;
2) under the openGL environment, according to the large molecule three-D space structure of the crystal that obtains data, set up Visualization Model;
3) realize the large molecule augmented reality of crystal three-dimensional visualization;
4) by further exploitation, realize under the condition that the large molecule enhancing of crystal shows, carrying out the functions such as the macromolecular information inquiry of crystal, the large Molecular remodeling of crystal.
The large spatial configuration of molecules data of described step 1) crystal comprise three dimensional space coordinate, the neighbouring relations between the atom and bond distance's data of each atom in the large molecule of crystal.
The large spatial configuration of molecules data communication device of described step 1) crystal is crossed X ray single crystal diffractometer mensuration and is obtained or obtain from network data.
Described step 2) forms the macromolecular atomic model of crystal and adopt the mode of spheroid modeling to realize, distinguish different atoms by different colors and size; The atomic link model adopts the cylinder modeling pattern to realize, distinguishes dissimilar atomic link by the size of different colors and diameter.
Described step 3) is transplanted in the augmented reality instrument by the program code of the large molecule three-dimensional model of crystal that will make up in openGL, realizes setting up from augmented reality software the large molecule three-dimensional model of crystal.
Described step 4) is by further exploitation (for example utilizing the OpenGL language in middle VC), realization is to the inquiry of the macromolecular attribute information of crystal, and described attribute information inquiry comprises various attributes (for example atomic name, atomic weight, three-dimensional coordinate data etc.) inquiry to atom, to the various attribute queries of atomic link; The large Molecular remodeling function of described crystal is that the user passes through direct deletion, increase, locomotive function to the atom in the large molecule of crystal and atomic link, comes the large molecule of reconstruct crystal.
Utilize the AR technology to carry out the three-dimensional visualization of macromolecular structure, three-dimensional visualization research is in the past compared, the researchist observes very three-dimensional crystal macromolecular structure model by Helmet Mounted Display, and allow the researchist and the large molecule of crystal carries out alternately, reconstruct, feeling of immersion, mutual sense, imagination sense have greatly been increased, can improve the education experiment level, improve quality and the efficient of scientific research.
Although above-mentioned by reference to the accompanying drawings to the invention embodiment be described; but be not limiting the scope of the invention; one of ordinary skill in the art should be understood that; on the basis of technical scheme of the present invention, those skilled in the art do not need to pay various modifications that creative work can make or distortion still in protection scope of the present invention.
Claims (7)
1. one kind is utilized augmented reality to carry out the large molecule three-dimensional visualization method of crystal, it is characterized in that, may further comprise the steps:
1) according to the large spatial configuration of molecules data of crystal, sets up the macromolecular space structure data of crystal storehouse;
2) under the openGL environment, according to the large molecule three-D space structure of the crystal that obtains data, set up Visualization Model;
3) realize the large molecule augmented reality of crystal three-dimensional visualization;
4) further exploitation realizes that the large molecule of crystal is in the large Molecular remodeling function of information inquiry, crystal that strengthens under the display condition.
2. the augmented reality that utilizes as claimed in claim 1 carries out the large molecule three-dimensional visualization method of crystal, it is characterized in that, the large spatial configuration of molecules data of described step 1) crystal comprise three dimensional space coordinate, the neighbouring relations between the atom and bond distance's data of each atom in the large molecule of crystal.
3. the augmented reality that utilizes as claimed in claim 1 carries out the large molecule three-dimensional visualization method of crystal, it is characterized in that, described step 2) forms the macromolecular atomic model of crystal and adopt the mode of spheroid modeling to realize, distinguish different atoms by different colors and size; The atomic link model adopts the cylinder modeling pattern to realize, distinguishes dissimilar atomic link by the size of different colors and diameter.
4. the augmented reality that utilizes as claimed in claim 1 carries out the large molecule three-dimensional visualization method of crystal, it is characterized in that, described step 3) is transplanted to by the program code of the large molecule three-dimensional model of crystal that will make up in openGL in the middle of the augmented reality instrument, realizes setting up from augmented reality software the large molecule three-dimensional model of crystal.
5. the augmented reality that utilizes as claimed in claim 1 carries out the large molecule three-dimensional visualization method of crystal, it is characterized in that, described step 4) is by further exploitation, realization is to the inquiry of the macromolecular attribute information of crystal, and described attribute information inquiry comprises to the various attribute queries of atom with to the various attribute queries of atomic link; The large Molecular remodeling function of described crystal is by direct deletion, increase, locomotive function to the atom in the large molecule of crystal and atomic link, realizes the large molecule of reconstruct crystal.
6. the augmented reality that utilizes as claimed in claim 1 carries out the large molecule three-dimensional visualization method of crystal, it is characterized in that, the large spatial configuration of molecules data communication device of described step 1) crystal is crossed X ray single crystal diffractometer mensuration and obtained or obtain from network data.
7. the augmented reality that utilizes as claimed in claim 1 carries out the large molecule three-dimensional visualization method of crystal, it is characterized in that, observes three-dimensional crystal macromolecular structure model by Helmet Mounted Display.
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Cited By (6)
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| CN103714579A (en) * | 2013-12-11 | 2014-04-09 | 燕山大学 | Method for building multiphase polycrystalline atomic structure model |
| CN107480429A (en) * | 2017-07-21 | 2017-12-15 | 清华大学深圳研究生院 | The 3D methods of exhibiting and system of compound |
| CN109147406A (en) * | 2018-07-30 | 2019-01-04 | 深圳点猫科技有限公司 | A kind of the atom displaying interactive approach and electronic equipment of knowledge based visualization |
| CN109196591A (en) * | 2016-05-26 | 2019-01-11 | 纳诺美股份有限公司 | For MOLECULE DESIGN and the system and method for simulation |
| CN112068696A (en) * | 2020-08-28 | 2020-12-11 | 深圳晶泰科技有限公司 | VR helmet, crystal interaction system and method |
| WO2022041110A1 (en) * | 2020-08-28 | 2022-03-03 | 深圳晶泰科技有限公司 | Vr helmet, and crystal interactive system and method |
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Cited By (9)
| Publication number | Priority date | Publication date | Assignee | Title |
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| CN103714579A (en) * | 2013-12-11 | 2014-04-09 | 燕山大学 | Method for building multiphase polycrystalline atomic structure model |
| CN109196591A (en) * | 2016-05-26 | 2019-01-11 | 纳诺美股份有限公司 | For MOLECULE DESIGN and the system and method for simulation |
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| CN109147406B (en) * | 2018-07-30 | 2020-12-08 | 深圳点猫科技有限公司 | Knowledge visualization-based atom display interaction method and electronic equipment |
| CN112068696A (en) * | 2020-08-28 | 2020-12-11 | 深圳晶泰科技有限公司 | VR helmet, crystal interaction system and method |
| WO2022041110A1 (en) * | 2020-08-28 | 2022-03-03 | 深圳晶泰科技有限公司 | Vr helmet, and crystal interactive system and method |
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